Information card for entry 2201115

Structure parameters

• Chemical name: 2-[(1-Cyano-1-methylethyl)peroxy]-2-methylpropanenitrile
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: N#CC(OOC(C#N)(C)C)(C)C
• Title of publication: 2-[(1-Cyano-1-methylethyl)peroxy]-2-methylpropanenitrile
• Authors of publication: Gravestock, David; Dovey, Martin C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o631 - o633
• a: 5.569 ± 0.002 Å
• b: 6.205 ± 0.003 Å
• c: 7.875 ± 0.004 Å
• α: 77.94 ± 0.06°
• β: 79.17 ± 0.04°
• γ: 71.29 ± 0.05°
• Cell volume: 249.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes